3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid

C122H113F4N21O7S2 — CID 158468208

IUPAC3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(N)CC(=O)O.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CS(=O)c1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CSc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
InChIInChI=1S/C37H34FN5O2.C30H22FN5OS.C30H22FN5S.C18H20FN5O2.C7H15NO2/c1-36(2,3)28(22-32(44)45)21-30-19-20-39-34(41-30)33-31-23-29(38)24-40-35(31)43(42-33)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-38(37)26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-37-26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-18(2,3)10(7-14(25)26)6-12-4-5-20-17(22-12)15-13-8-11(19)9-21-16(13)24-23-15;1-7(2,3)5(8)4-6(9)10/h4-20,23-24,28H,21-22H2,1-3H3,(H,44,45);2-20H,1H3;2-20H,1H3;4-5,8-10H,6-7H2,1-3H3,(H,25,26)(H,21,23,24);5H,4,8H2,1-3H3,(H,9,10)/t28-;;;10-;/m1..1./s1
InChIKeyHGAHCXZWZWZKHF-MIYMWYNDSA-N
MW2125.51 g/mol
LogP23.81
Rot. Bonds28

About 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid

3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid (PubChem CID 158468208) has the molecular formula C122H113F4N21O7S2 and a molecular weight of 2125.51 g/mol. Its IUPAC name is 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
PubChem CID158468208
Molecular FormulaC122H113F4N21O7S2
Molecular Weight2125.51 g/mol
Exact Mass2123.85
IUPAC Name3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(N)CC(=O)O.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CS(=O)c1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CSc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
InChIInChI=1S/C37H34FN5O2.C30H22FN5OS.C30H22FN5S.C18H20FN5O2.C7H15NO2/c1-36(2,3)28(22-32(44)45)21-30-19-20-39-34(41-30)33-31-23-29(38)24-40-35(31)43(42-33)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-38(37)26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-37-26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-18(2,3)10(7-14(25)26)6-12-4-5-20-17(22-12)15-13-8-11(19)9-21-16(13)24-23-15;1-7(2,3)5(8)4-6(9)10/h4-20,23-24,28H,21-22H2,1-3H3,(H,44,45);2-20H,1H3;2-20H,1H3;4-5,8-10H,6-7H2,1-3H3,(H,25,26)(H,21,23,24);5H,4,8H2,1-3H3,(H,9,10)/t28-;;;10-;/m1..1./s1
InChIKeyHGAHCXZWZWZKHF-MIYMWYNDSA-N
XLogP23.81
TPSA391.81 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002125.51
LogP ≤ 523.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid with MolForge

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Related Compounds

5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 158188321
(2S,3S)-3-[[6-(1-aminocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158872788
3-[[6-(1-aminocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-cyclopropyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-(2,2-difluorocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(2-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylcyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158872792
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159430421
3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159430426
3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2,2,2-trifluoroethylsulfanyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 160176792
(2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2,2,2-trifluoroethylsulfanyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 160176796
(2S,3S)-3-[[5-fluoro-2-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2R,3R)-3-[[5-fluoro-2-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-piperidin-1-ylethanone;methyl (2R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 157985449
(2R,3R)-3-[[5-fluoro-2-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-piperidin-1-ylethanone;bis(methyl 3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate)
CID 157985453
(2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158049597
3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158049601
3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-(1-cyanocyclopropyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;bis(3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(2-isocyanocyclopropyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid)
CID 158172612

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid (CID 158468208) is 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)C(N)CC(=O)O.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CS(=O)c1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CSc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.
What is the InChIKey of 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is HGAHCXZWZWZKHF-MIYMWYNDSA-N. The full InChI is InChI=1S/C37H34FN5O2.C30H22FN5OS.C30H22FN5S.C18H20FN5O2.C7H15NO2/c1-36(2,3)28(22-32(44)45)21-30-19-20-39-34(41-30)33-31-23-29(38)24-40-35(31)43(42-33)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-38(37)26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-37-26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-18(2,3)10(7-14(25)26)6-12-4-5-20-17(22-12)15-13-8-11(19)9-21-16(13)24-23-15;1-7(2,3)5(8)4-6(9)10/h4-20,23-24,28H,21-22H2,1-3H3,(H,44,45);2-20H,1H3;2-20H,1H3;4-5,8-10H,6-7H2,1-3H3,(H,25,26)(H,21,23,24);5H,4,8H2,1-3H3,(H,9,10)/t28-;;;10-;/m1..1./s1.
What are the key properties of 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?
3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 2125.51 g/mol, XLogP of 23.81, 28 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 158468208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).